1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea

C14H31N3O — CID 4984668

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C14H31N3O/c1-6-7-8-9-15-14(18)16-10-11-17(12(2)3)13(4)5/h12-13H,6-11H2,1-5H3,(H2,15,16,18)
InChIKeyHDQWERVBGNDNGP-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.59
Rot. Bonds9

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea

1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea (PubChem CID 4984668) has the molecular formula C14H31N3O and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea
PubChem CID4984668
Molecular FormulaC14H31N3O
Molecular Weight257.42 g/mol
Exact Mass257.25
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C14H31N3O/c1-6-7-8-9-15-14(18)16-10-11-17(12(2)3)13(4)5/h12-13H,6-11H2,1-5H3,(H2,15,16,18)
InChIKeyHDQWERVBGNDNGP-UHFFFAOYSA-N
XLogP2.59
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-hydroxyethyl)urea
CID 110894307
1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea
CID 10555741
1-[2-(dibutylamino)ethyl]-3-tetradecylurea
CID 139652310
1-butyl-3-octylurea
CID 17269600
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-[3-(dimethylamino)propyl]-3-pentylurea
CID 108988347
1-(2-aminoethyl)-3-pentylurea
CID 87091814
N-butyl-2-[2-[di(propan-2-yl)amino]ethylamino]acetamide
CID 60672606
1-propyl-3-tridecylurea
CID 10934987
1-dodecyl-3-[3-[3-(dodecylcarbamoylamino)propyl-methylamino]propyl]urea
CID 101389014
1-hexyl-3-(2-hydroxypropyl)urea
CID 137320550
(2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 107837851

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea (CID 4984668) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea is CCCCCNC(=O)NCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea?
The InChIKey is HDQWERVBGNDNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O/c1-6-7-8-9-15-14(18)16-10-11-17(12(2)3)13(4)5/h12-13H,6-11H2,1-5H3,(H2,15,16,18).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea?
1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea has a molecular weight of 257.42 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea is sourced from PubChem (CID 4984668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).